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CAS Number: 136954-21-7
SMILES : CCCC(CCOC(=O)CCC)S
CHEM : 3-sulfanylhexyl butanoate
MOL FOR: C10 H20 O2 S1
MOL WT : 204.33
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 262.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0138 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.84 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 29.87
log Kow used: 3.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22.643 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.52E-005 atm-m3/mole (4.58E+000 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.242E-004 atm-m3/mole (1.259E+001 Pa-m3/mole)
VP: 0.0138 mm Hg (source: MPBPVP)
WS: 29.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.68 (KowWin est)
Log Kaw used: -2.733 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.413
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8244
Biowin2 (Non-Linear Model) : 0.9850
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8878 (weeks )
Biowin4 (Primary Survey Model) : 3.7819 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6946
Biowin6 (MITI Non-Linear Model): 0.8305
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8389
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.85 Pa (0.0139 mm Hg)
Log Koa (Koawin est ): 6.413
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.62E-006
Octanol/air (Koa) model: 6.35E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.85E-005
Mackay model : 0.000129
Octanol/air (Koa) model: 5.08E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 63.0457 E-12 cm3/molecule-sec
Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.036 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.4E-005 (Junge-Pankow, Mackay avg)
5.08E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 343.5 L/kg (MCI method)
Log Koc: 2.536 (MCI method)
Koc : 785.3 L/kg (Kow method)
Log Koc: 2.895 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec
Kb Half-Life at pH 8: 150.863 days
Kb Half-Life at pH 7: 4.130 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.096 (BCF = 124.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2461 days (HL = 0.05674 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.373 (BCF = 23.59)
Log BAF Arnot-Gobas method (upper trophic) = 1.373 (BAF = 23.59)
log Kow used: 3.68 (estimated)
Volatilization from Water:
Henry LC: 4.52E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 19.97 hours
Half-Life from Model Lake : 337.8 hours (14.07 days)
Removal In Wastewater Treatment:
Total removal: 19.60 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.41 percent
Total to Air: 1.97 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.488 4.07 1000
Water 23.9 360 1000
Soil 75.3 720 1000
Sediment 0.346 3.24e+003 0
Persistence Time: 434 hr